PC-Compounds ::= {
  {
    id {
      id cid 16025969
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41
      },
      element {
        br,
        s,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        10,
        11,
        11,
        12,
        12,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25
      },
      aid2 {
        26,
        9,
        14,
        13,
        5,
        8,
        9,
        13,
        27,
        8,
        10,
        9,
        10,
        12,
        11,
        16,
        17,
        13,
        28,
        15,
        29,
        30,
        21,
        22,
        19,
        31,
        20,
        32,
        19,
        20,
        23,
        33,
        34,
        24,
        35,
        25,
        36,
        37,
        38,
        39,
        26,
        40,
        26,
        41
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41
        },
        conformers {
          {
            x {
              { 79747, 10, -4 },
              { 15658, 10, -4 },
              { -7509, 10, -4 },
              { -5956, 10, -4 },
              { 393, 10, -4 },
              { -27724, 10, -4 },
              { -8859, 10, -4 },
              { -19089, 10, -4 },
              { -1069, 10, -4 },
              { -22263, 10, -4 },
              { -30368, 10, -4 },
              { -21943, 10, -4 },
              { -9013, 10, -4 },
              { 20623, 10, -4 },
              { 35032, 10, -4 },
              { -43834, 10, -4 },
              { -24612, 10, -4 },
              { -45858, 10, -4 },
              { -51591, 10, -4 },
              { -32369, 10, -4 },
              { 44867, 10, -4 },
              { 38327, 10, -4 },
              { -54149, 10, -4 },
              { 58229, 10, -4 },
              { 5169, 10, -3 },
              { 61642, 10, -4 },
              { 10194, 10, -4 },
              { -31216, 10, -4 },
              { 14264, 10, -4 },
              { 18924, 10, -4 },
              { -48608, 10, -4 },
              { -14156, 10, -4 },
              { -62087, 10, -4 },
              { -27787, 10, -4 },
              { 42322, 10, -4 },
              { 30659, 10, -4 },
              { -53726, 10, -4 },
              { -64607, 10, -4 },
              { -50616, 10, -4 },
              { 65862, 10, -4 },
              { 54179, 10, -4 }
            },
            y {
              { 19734, 10, -4 },
              { -814, 10, -3 },
              { -56809, 10, -4 },
              { -23228, 10, -4 },
              { -35173, 10, -4 },
              { -14115, 10, -4 },
              { -285, 10, -4 },
              { -24693, 10, -4 },
              { -10768, 10, -4 },
              { -2451, 10, -4 },
              { 9652, 10, -4 },
              { -37589, 10, -4 },
              { -4477, 10, -3 },
              { 2535, 10, -4 },
              { 6717, 10, -4 },
              { 8764, 10, -4 },
              { 22039, 10, -4 },
              { 32757, 10, -4 },
              { 20334, 10, -4 },
              { 33609, 10, -4 },
              { -1087, 10, -4 },
              { 18342, 10, -4 },
              { 45129, 10, -4 },
              { 2802, 10, -4 },
              { 22231, 10, -4 },
              { 14461, 10, -4 },
              { -36071, 10, -4 },
              { -42135, 10, -4 },
              { 11464, 10, -4 },
              { -2701, 10, -4 },
              { -749, 10, -4 },
              { 23171, 10, -4 },
              { 19546, 10, -4 },
              { 43234, 10, -4 },
              { -1019, 10, -3 },
              { 24467, 10, -4 },
              { 49303, 10, -4 },
              { 43045, 10, -4 },
              { 52705, 10, -4 },
              { -3365, 10, -4 },
              { 31344, 10, -4 }
            },
            z {
              { 435, 10, -4 },
              { 9994, 10, -4 },
              { -1824, 10, -4 },
              { 2966, 10, -4 },
              { 2957, 10, -4 },
              { -1629, 10, -4 },
              { 4493, 10, -4 },
              { -594, 10, -4 },
              { 5442, 10, -4 },
              { 926, 10, -4 },
              { 153, 10, -4 },
              { -2923, 10, -4 },
              { -612, 10, -4 },
              { -3672, 10, -4 },
              { -266, 10, -3 },
              { -3288, 10, -4 },
              { 2871, 10, -4 },
              { -13, 10, -2 },
              { -4014, 10, -4 },
              { 2144, 10, -4 },
              { -8597, 10, -4 },
              { 4186, 10, -4 },
              { -2079, 10, -4 },
              { -7671, 10, -4 },
              { 5111, 10, -4 },
              { -816, 10, -4 },
              { 5276, 10, -4 },
              { -5917, 10, -4 },
              { -3915, 10, -4 },
              { -13157, 10, -4 },
              { -5466, 10, -4 },
              { 5582, 10, -4 },
              { -6725, 10, -4 },
              { 4263, 10, -4 },
              { -13954, 10, -4 },
              { 8847, 10, -4 },
              { -12188, 10, -4 },
              { 422, 10, -4 },
              { 4999, 10, -4 },
              { -12346, 10, -4 },
              { 1049, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00F4897100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 837262, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 46655, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10190206 1 18342163497844197871",
                  "10411042 1 17689717880114927731",
                  "105312 117 18410013234411189894",
                  "10675989 125 17981613671656035632",
                  "10937287 8 18338515240341901715",
                  "10940486 97 18189906477457036972",
                  "11135609 187 18263067844073261165",
                  "11135609 201 18270410386844281169",
                  "12107183 9 18262787468623463450",
                  "12144603 126 18113617851971166850",
                  "12173636 292 18410570699812940255",
                  "12293681 160 17988924422794736376",
                  "12788726 201 18117829117578790083",
                  "12895837 130 18188218709912745708",
                  "13248334 5 17833829370292273187",
                  "138480 1 17402048894853207331",
                  "13911987 19 18263905749252846951",
                  "13944108 23 17689715264200315120",
                  "13955234 65 17832432999435971443",
                  "14508225 48 17765987686219248903",
                  "14790565 3 18338797788976326281",
                  "15152005 290 18409728422066373428",
                  "15198563 99 18196647622038566599",
                  "15230672 131 18336830802310499326",
                  "15297060 5 18342742875336084241",
                  "15400415 2 18410855426291377516",
                  "15419008 42 18131361787267036814",
                  "15439362 3 18122064199944554759",
                  "15463212 79 18334570261177739026",
                  "15513586 35 16953116484709174004",
                  "16087824 20 18338515366020488919",
                  "16126227 98 18411989065433953609",
                  "167882 2 18121502345535283219",
                  "16988056 13 17111275326610327469",
                  "16990350 14 17979073778311351368",
                  "16992828 155 17749097898862794612",
                  "17844677 252 18193563500654883452",
                  "20101258 96 17905051700380390363",
                  "21033648 29 18413383237603941512",
                  "21033650 10 18044397121806301486",
                  "21133410 127 17753894913428933804",
                  "21756936 100 18411975875367276300",
                  "23366157 5 17758954827780273635",
                  "23559900 14 18273501187281162378",
                  "23929065 36 18053082193796719954",
                  "25019877 29 18272098218649336743",
                  "255183 313 18126871467394371307",
                  "283562 15 18411697721307886899",
                  "4073 2 18338237172139498004",
                  "508706 21 18199175377384406512",
                  "5219985 13 18336828589236258101",
                  "5283173 99 18341050826299710160",
                  "5969126 39 17984696981127680959",
                  "59755656 520 18335697235190227140",
                  "6327066 14 18335416825133797445",
                  "6376802 90 18341339976541370870",
                  "6673363 416 17327476117177247780",
                  "6700243 42 17550430592051154206",
                  "7288768 16 18040156188998032419",
                  "77188 2 17401770121342828383",
                  "7808743 9 18409444799737519896",
                  "9981440 41 18335709304164165737"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 51907, 10, -2 },
                  { 1558, 10, -2 },
                  { 651, 10, -2 },
                  { 78, 10, -2 },
                  { 2649, 10, -2 },
                  { 708, 10, -2 },
                  { -2, 10, -2 },
                  { -2147, 10, -2 },
                  { 196, 10, -2 },
                  { -1005, 10, -2 },
                  { 19, 10, -2 },
                  { 39, 10, -2 },
                  { -2, 10, -2 },
                  { 41, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1114866, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2951, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              4,
              9,
              10,
              8,
              16,
              14,
              17,
              12,
              7,
              6,
              5,
              18,
              3,
              19,
              15,
              13,
              11,
              2,
              20
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "36",
          "1 -0.11",
          "10 0.57",
          "11 0.09",
          "12 -0.14",
          "13 0.62",
          "14 0.37",
          "15 -0.14",
          "16 -0.15",
          "17 -0.15",
          "18 -0.14",
          "19 -0.15",
          "2 -0.37",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 0.14",
          "24 -0.15",
          "25 -0.15",
          "26 0.11",
          "27 0.37",
          "28 0.15",
          "3 -0.57",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "4 -0.17",
          "40 0.15",
          "41 0.15",
          "5 -0.41",
          "6 -0.62",
          "7 -0.66",
          "8 0.27",
          "9 0.64"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 4, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "9",
          "1 1 hydrophobe",
          "1 3 acceptor",
          "1 5 donor",
          "3 4 7 9 cation",
          "3 6 7 10 cation",
          "5 4 5 8 12 13 rings",
          "6 11 16 17 18 19 20 rings",
          "6 15 21 22 24 25 26 rings",
          "6 4 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}